GENERAL INFO

Title: 000294131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H7ClF6O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1708.67177931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4584 1.0452 -1.8486 5.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9885 -128.7500 -143.1656 2.8072 1.2337 0.1688

JOB |

Energies

Energy Value Units
SCF Done: -1708.67175574 Eh
Zero-point correction 0.183291 Eh
Thermal correction to Energy 0.203438 Eh
Thermal correction to Enthalpy 0.204383 Eh
Thermal correction to Gibbs Free Energy 0.131607 Eh
Sum of electronic and zero-point Energies -1708.488465 Eh
Sum of electronic and thermal Energies -1708.468317 Eh
Sum of electronic and thermal Enthalpies -1708.467373 Eh
Sum of electronic and thermal Free Energies -1708.540149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2405 2.5119 0.7307 5.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8058 -132.2183 -139.2483 0.7752 1.0939 -6.4695

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